2-[(3-chloro-4-methoxyphenyl)methylamino]-2-(3,4,5-trifluorophenyl)ethanol

C16H15ClF3NO2 — CID 109380212

IUPAC2-[(3-chloro-4-methoxyphenyl)methylamino]-2-(3,4,5-trifluorophenyl)ethanol
SMILESCOc1ccc(CNC(CO)c2cc(F)c(F)c(F)c2)cc1Cl
InChIInChI=1S/C16H15ClF3NO2/c1-23-15-3-2-9(4-11(15)17)7-21-14(8-22)10-5-12(18)16(20)13(19)6-10/h2-6,14,21-22H,7-8H2,1H3
InChIKeyZHUUBDNJDAVDJP-UHFFFAOYSA-N
MW345.75 g/mol
LogP3.59
Rot. Bonds6

About 2-[(3-chloro-4-methoxyphenyl)methylamino]-2-(3,4,5-trifluorophenyl)ethanol

2-[(3-chloro-4-methoxyphenyl)methylamino]-2-(3,4,5-trifluorophenyl)ethanol (PubChem CID 109380212) has the molecular formula C16H15ClF3NO2 and a molecular weight of 345.75 g/mol. Its IUPAC name is 2-[(3-chloro-4-methoxyphenyl)methylamino]-2-(3,4,5-trifluorophenyl)ethanol.

Molecular Properties

Compound Name2-[(3-chloro-4-methoxyphenyl)methylamino]-2-(3,4,5-trifluorophenyl)ethanol
PubChem CID109380212
Molecular FormulaC16H15ClF3NO2
Molecular Weight345.75 g/mol
Exact Mass345.07
IUPAC Name2-[(3-chloro-4-methoxyphenyl)methylamino]-2-(3,4,5-trifluorophenyl)ethanol
SMILESCOc1ccc(CNC(CO)c2cc(F)c(F)c(F)c2)cc1Cl
InChIInChI=1S/C16H15ClF3NO2/c1-23-15-3-2-9(4-11(15)17)7-21-14(8-22)10-5-12(18)16(20)13(19)6-10/h2-6,14,21-22H,7-8H2,1H3
InChIKeyZHUUBDNJDAVDJP-UHFFFAOYSA-N
XLogP3.59
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.75
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol
CID 79254471
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-chloro-4-methoxyphenyl)methanamine
CID 65021339
[(3-chloro-4-methoxyphenyl)methylamino]methanol
CID 115228943
5-[[(2-hydroxy-1-phenylethyl)amino]methyl]-2-methoxyphenol
CID 63184778
2-[(1-methyl-2,3-dihydroindol-5-yl)methylamino]-2-(3,4,5-trifluorophenyl)ethanol
CID 109380215
2-[(3-bromo-4-methoxyphenyl)methylamino]-2-phenylethanol
CID 63182463
N-[(3-chloro-4-methoxyphenyl)methyl]-4-methylpentan-2-amine
CID 65022730
N-[(3-chloro-4-methoxyphenyl)methyl]-1-(3,4-dichlorophenyl)ethanamine
CID 65022720
(2S,3S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylpentanoic acid
CID 120510449
(1S)-N-[(3-chloro-4-methoxyphenyl)methyl]-1-pyridin-4-ylethanamine
CID 81405869
N-[(3-chloro-4-methoxyphenyl)methyl]-1-(2-methoxyphenyl)ethanamine
CID 65022718
3-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol
CID 111448490

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methoxyphenyl)methylamino]-2-(3,4,5-trifluorophenyl)ethanol?
The IUPAC name of 2-[(3-chloro-4-methoxyphenyl)methylamino]-2-(3,4,5-trifluorophenyl)ethanol (CID 109380212) is 2-[(3-chloro-4-methoxyphenyl)methylamino]-2-(3,4,5-trifluorophenyl)ethanol.
What is the SMILES notation for 2-[(3-chloro-4-methoxyphenyl)methylamino]-2-(3,4,5-trifluorophenyl)ethanol?
The canonical SMILES for 2-[(3-chloro-4-methoxyphenyl)methylamino]-2-(3,4,5-trifluorophenyl)ethanol is COc1ccc(CNC(CO)c2cc(F)c(F)c(F)c2)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-methoxyphenyl)methylamino]-2-(3,4,5-trifluorophenyl)ethanol?
The InChIKey is ZHUUBDNJDAVDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3NO2/c1-23-15-3-2-9(4-11(15)17)7-21-14(8-22)10-5-12(18)16(20)13(19)6-10/h2-6,14,21-22H,7-8H2,1H3.
What are the key properties of 2-[(3-chloro-4-methoxyphenyl)methylamino]-2-(3,4,5-trifluorophenyl)ethanol?
2-[(3-chloro-4-methoxyphenyl)methylamino]-2-(3,4,5-trifluorophenyl)ethanol has a molecular weight of 345.75 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methoxyphenyl)methylamino]-2-(3,4,5-trifluorophenyl)ethanol is sourced from PubChem (CID 109380212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).